Compound Detail
CHEMBL1160945
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Basic Information
| ChEMBL ID | CHEMBL1160945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCZXOHUILRHRQJ-PWNYCUMCSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
216.1
MW (Da)
-2.10
ALogP
5
HBA
5
HBD
144.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.89
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 6-phosphogluconate dehydrogenase, decarboxylating CHEMBL3404 | Ki | 6.89 | 5.93 | 130.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| 6-phosphogluconate dehydrogenase, decarboxylating CHEMBL1169597 | Ki | 4.97 | 4.97 | 10790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 6-phosphogluconate dehydrogenase, decarboxylating | Ki | = | 130.0 | nM | 6.89 | Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma bruc... | 15189039 |
| Unchecked | Ki | = | 130.0 | nM | 6.89 | Inhibition of Trypanosoma brucei 6PGDH expressed in Escherichia coli by spectros... | 20598892 |
| 6-phosphogluconate dehydrogenase, decarboxylating | Ki | = | 10700.0 | nM | 4.97 | Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver | 15189039 |
| 6-phosphogluconate dehydrogenase, decarboxylating | Ki | = | 10790.0 | nM | 4.97 | Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy | 20598892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15189039 | 10.1021/jm031066i | 6-phosphogluconate dehydrogenase, decarboxylating | 2 |
| 15189039 | 10.1021/jm031066i | Unchecked | 1 |
| 20598892 | 10.1016/j.bmc.2010.05.077 | Unchecked | 1 |
| 20598892 | 10.1016/j.bmc.2010.05.077 | 6-phosphogluconate dehydrogenase, decarboxylating | 1 |
| 21236668 | 10.1016/j.bmcl.2010.12.066 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine